N-(4-(trifluoromethyl)phenyl)benzenesulfonamide

ID: ALA2272400

Cas Number: 433-03-4

PubChem CID: 956508

Max Phase: Preclinical

Molecular Formula: C13H10F3NO2S

Molecular Weight: 301.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1ccccc1

Standard InChI:  InChI=1S/C13H10F3NO2S/c14-13(15,16)10-6-8-11(9-7-10)17-20(18,19)12-4-2-1-3-5-12/h1-9,17H

Standard InChI Key:  QAEZXLVHZIUBRX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6608   -8.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762   -8.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831   -7.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   -7.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572   -7.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -7.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003   -7.9407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1087   -8.6485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4055   -7.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6956   -7.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9259   -8.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3310   -9.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1475   -9.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5571   -8.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1442   -7.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3292   -7.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3743   -8.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7836   -9.3559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7821   -7.9405    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1901   -8.6465    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272400

   N-[4-(trifluoromethyl)phenyl]benzenesulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 301.29

Molecular Weight (Monoisotopic): 301.0384

AlogP: 3.51

#Rotatable Bonds: 3

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.86

CX Basic pKa: ┄

CX LogP: 3.34

CX LogD: 3.23

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.94

Np Likeness Score: -1.78

References

1. Kang JG, Hur JH, Choi SJ, Choi GJ, Cho KY, Ten LN, Park KH, Kang KY..  (2002)  Antifungal activities of N-arylbenzenesulfonamides against phytopathogens and control efficacy on wheat leaf rust and cabbage club root diseases.,  66  (12): [PMID:12596866] [10.1271/bbb.66.2677]

Source

Source(1):

• Scientific Literature